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PUBCHEM-ZINC02047527

 MMsINC code: MMs02865432
Type: Neutral
Formula: C18H24N6O3
SMILES:   O(CC1CCCCC1)c1nc(nc(N)c1NO)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C18H24N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11,24,26H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.429 g/mol  logS: -4.85434  SlogP: 2.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285078  Sterimol/B1: 2.29452  Sterimol/B2: 3.95554  Sterimol/B3: 4.50512
  Sterimol/B4: 5.74755  Sterimol/L: 20.1422 
 
 Surface and Volume Properties
  Accessible surface: 651.041  Positive charged surface: 472.529  Negative charged surface: 178.512  Volume: 348
  Hydrophobic surface: 363.152  Hydrophilic surface: 287.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.